Next: 18.5 Using additional point-group Up: 18 THE SCF PROGRAM Previous: 18.3.3 Starting with a

18.4 Rotating pairs of orbitals

ROTATE, $orb_1.sym,orb_2.sym,angle$

Performs a $2\times 2$ rotation of the initial orbitals $orb_1$ and $orb_2$ in symmetry sym by angle degrees. With angle$=0$ the orbitals are exchanged. See MERGE for other possibilities to manipulate orbitals. In UHF, only the $\beta$-spin orbitals are rotated.


molpro@molpro.net
Feb 26, 2003